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Hg(SbS3)4

Alexandria ALEX

Alex-ID: agm099425985 · Space group: P1 (#1)

Basic Information

Formula
Hg(SbS3)4
Alex-ID
agm099425985
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
597.53
ų
Cell a
7.2617
Å
Cell b
8.7091
Å
Cell c
9.9512
Å
α angle
98.44
°
β angle
74.56
°
γ angle
97.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg(SbS3)4
Hg
1.00 · 5.9%
Sb
4.00 · 23.5%
S
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0769
eV/atom
Formation energy
-0.5381
eV/atom
Corrected total energy
-75.5277
eV
Raw total energy
-67.5661
eV

Electronic Structure

Indirect band gap
1.8625
eV
Direct band gap
1.8839
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_2030_spg1

Decomposition

Hg(SbS2)4 HgS9 Sb2S3

Computed at

2025-04-22 14:08:08

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm099425985).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm099425985
data_agm099425985
_cell_length_a     7.26166
_cell_length_b     8.70906
_cell_length_c     9.95121
_cell_angle_alpha  98.43639
_cell_angle_beta   74.55644
_cell_angle_gamma  97.25864
_cell_volume       597.53055
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Hg1 Hg 0.36794 0.79761 0.60215 1.00000
  Sb1 Sb 0.30989 0.04643 0.04130 1.00000
  Sb2 Sb 0.18796 0.54619 0.11310 1.00000
  Sb3 Sb 0.97323 0.99680 0.57146 1.00000
  Sb4 Sb 0.77551 0.54222 0.55717 1.00000
  S1 S 0.50208 0.70769 0.04106 1.00000
  S2 S 0.52171 0.29688 0.00345 1.00000
  S3 S 0.77336 0.67550 0.34935 1.00000
  S4 S 0.31256 0.05283 0.57284 1.00000
  S5 S 0.65953 0.27658 0.79159 1.00000
  S6 S 0.42746 0.54807 0.63941 1.00000
  S7 S 0.48277 0.91532 0.17161 1.00000
  S8 S 0.23018 0.40039 0.30042 1.00000
  S9 S 0.90741 0.76446 0.70300 1.00000
  S10 S 0.93242 0.21463 0.77161 1.00000
  S11 S 0.05195 0.77572 0.27834 1.00000
  S12 S 0.08404 0.19268 0.24212 1.00000
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